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	hartrees
Energy at 0K	-132.695821
Energy at 298.15K	-132.698439
HF Energy	-132.695821
Nuclear repulsion energy	58.446834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3100	2946	1.41	137.89	0.00	0.00
2	A₁	2450	2328	8.56	46.24	0.30	0.46
3	A₁	1419	1348	3.25	10.42	0.65	0.79
4	A₁	950	903	2.63	3.93	0.21	0.34
5	E	3187	3029	0.41	69.12	0.75	0.86
5	E	3187	3029	0.41	69.08	0.75	0.86
6	E	1488	1415	10.70	17.30	0.75	0.86
6	E	1488	1415	10.71	17.27	0.75	0.86
7	E	1064	1012	3.21	0.09	0.75	0.86
7	E	1064	1011	3.18	0.09	0.75	0.86
8	E	392	373	0.47	4.22	0.75	0.86
8	E	392	373	0.48	4.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.180
C2	0.000	0.000	0.281
N3	0.000	0.000	1.436
H4	0.000	1.026	-1.552
H5	0.888	-0.513	-1.552
H6	-0.888	-0.513	-1.552

	C1	C2	N3	H4	H5	H6
C1		1.4617	2.6166	1.0911	1.0911	1.0911
C2	1.4617		1.1549	2.1009	2.1009	2.1009
N3	2.6166	1.1549		3.1595	3.1595	3.1595
H4	1.0911	2.1009	3.1595		1.7767	1.7767
H5	1.0911	2.1009	3.1595	1.7767		1.7767
H6	1.0911	2.1009	3.1595	1.7767	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.921
C2	C1	H5	109.921	C2	C1	H6	109.921
H4	C1	H5	109.018	H4	C1	H6	109.018
H5	C1	H6	109.018

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: M06-2X/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.419
2	C	0.308
3	N	-0.453
4	H	0.188
5	H	0.188
6	H	0.188

	x	y	z	Total
	0.000	0.000	-3.827	3.827
CHELPG
AIM
ESP

	x	y	z
x	2.618	0.000	0.000
y	0.000	2.622	-0.002
z	0.000	-0.002	5.031

<r²>	45.082
(<r²>)^1/2	6.714

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)